diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst index 1b4b990b21..fd24e4775e 100644 --- a/doc/src/pair_mliap.rst +++ b/doc/src/pair_mliap.rst @@ -41,8 +41,8 @@ of the interatomic potential functional form (*model*) and the geometric quantities that characterize the atomic positions (*descriptor*). By defining *model* and *descriptor* separately, it is possible to use many different models with a given descriptor, or many different descriptors -with a given model. The pair style currently supports just one -descriptor style, but it is is straightforward to add new descriptor +with a given model. The pair style currently supports only *sna* and *so3* +descriptor styles, but it is is straightforward to add new descriptor styles. The SNAP descriptor style *sna* is the same as that used by @@ -55,7 +55,10 @@ useful to know the gradient or derivative of energy, force, and stress w.r.t. model parameters. This information can be accessed using the related :doc:`compute mliap ` command. -The descriptor style *so3* is FIXME +The descriptor style *so3* is a descriptor that is derived from the +the smooth SO(3) power spectrum with the explicit inclusion of a radial +basis :ref:`(Bartok) ` and :ref:`(Zagaceta) `. +The available models are *linear* and *nn*. The pair_style *mliap* command must be followed by two keywords *model* and *descriptor* in either order. A single *pair_coeff* command is also @@ -106,6 +109,8 @@ parameters, including *bias* and *weights* of the model, starting with the first node of the first layer and so on, with a maximum of 30 values per line. +The detail of *nn* module implementation can be found at :ref:`(Yanxon) `. + .. admonition:: Notes on mliappy models When the *model* keyword is *mliappy*, the filename should end in '.pt', @@ -127,7 +132,8 @@ Currently two descriptor styles are available: *sna* and *so3*. descriptor. The descriptor filename usually ends in the *.mliap.descriptor* extension. -- *so3* FIXME +- *so3* indicated the power spectrum component descriptors. A single additional +argument specifies the descriptor filename containing the parameters and setting. The SNAP descriptor file closely follows the format of the :doc:`pair_style snap ` parameter file. The file can contain @@ -145,7 +151,10 @@ keywords are followed by lists of *nelems* numbers giving the element radius and element weight of each element. Obviously, the order in which the elements are listed must be consistent for all three keywords. -The SO3 descriptor file FIXME +The SO3 descriptor file is similar to the SNAP descriptor except that it +contains a few more arguments (e.g., *nmax* and *alpha*). The preparation +of SO3 descriptor and model files can be done with the +`*Pyxtal_FF*`_ package. See the :doc:`pair_coeff ` doc page for alternate ways to specify the path for these *model* and *descriptor* files. @@ -191,3 +200,19 @@ Default """"""" none + +---------- + +.. _Bartok2013: + +**(Bartok2013)** Bartok, Kondor, Csanyi, Phys Rev B, 87, 184115 (2013). + +.. _Zagaceta2020: + +**(Zagaceta2020)** Zagaceta, Yanxon, Zhu, J Appl Phys, 128, 045113 (2020). + +.. _Yanxon2020: + +**(Yanxon2020)** Yanxon, Zagaceta, Tang, Matteson, Zhu, Mach. Learn.: Sci. Technol. 2, 027001 (2020). + + diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst index 22dea8e2fc..2de1b59dd4 100644 --- a/doc/src/pair_snap.rst +++ b/doc/src/pair_snap.rst @@ -262,7 +262,7 @@ none .. _Bartok20102: -**(Bartok2010)** Bartok, Payne, Risi, Csanyi, Phys Rev Lett, 104, 136403 (2010). +**(Bartok2010)** Bartok, Payne, Kondor, Csanyi, Phys Rev Lett, 104, 136403 (2010). .. _Wood20182: